2,2,4-triacetylcyclohexane-1,3,5-trione

C12H12O6 — CID 174916587

IUPAC2,2,4-triacetylcyclohexane-1,3,5-trione
SMILESCC(=O)C1C(=O)CC(=O)C(C(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C12H12O6/c1-5(13)10-8(16)4-9(17)12(6(2)14,7(3)15)11(10)18/h10H,4H2,1-3H3
InChIKeyRTVBLDRMIPCUEZ-UHFFFAOYSA-N
MW252.22 g/mol
LogP-0.53
Rot. Bonds3

About 2,2,4-triacetylcyclohexane-1,3,5-trione

2,2,4-triacetylcyclohexane-1,3,5-trione (PubChem CID 174916587) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2,2,4-triacetylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4-triacetylcyclohexane-1,3,5-trione
PubChem CID174916587
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2,2,4-triacetylcyclohexane-1,3,5-trione
SMILESCC(=O)C1C(=O)CC(=O)C(C(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C12H12O6/c1-5(13)10-8(16)4-9(17)12(6(2)14,7(3)15)11(10)18/h10H,4H2,1-3H3
InChIKeyRTVBLDRMIPCUEZ-UHFFFAOYSA-N
XLogP-0.53
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,4-triacetylcyclohexane-1,3-dione
CID 90110111
2-acetyl-4,4-dimethylcyclohexane-1,3-dione
CID 22648327
2-acetyl-4-methylidenecyclopentane-1,3-dione
CID 45085917
2-acetylcycloheptane-1,3-dione
CID 15535129
3-acetyloxane-2,4,6-trione
CID 19379709
2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione
CID 20686651
(3S)-3-acetylpyrrolidine-2,4-dione
CID 906297
5-acetyl-1,3-diazinane-2,4,6-trione
CID 598441
2-acetyl-2-methylcyclopropan-1-one
CID 58194854
3-acetyl-2,4-dioxocyclopentane-1-carboxylic acid
CID 88781055
5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione
CID 159855060
2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione
CID 90110997

Frequently Asked Questions

What is the IUPAC name of 2,2,4-triacetylcyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4-triacetylcyclohexane-1,3,5-trione (CID 174916587) is 2,2,4-triacetylcyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4-triacetylcyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4-triacetylcyclohexane-1,3,5-trione is CC(=O)C1C(=O)CC(=O)C(C(C)=O)(C(C)=O)C1=O.
What is the InChIKey of 2,2,4-triacetylcyclohexane-1,3,5-trione?
The InChIKey is RTVBLDRMIPCUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-5(13)10-8(16)4-9(17)12(6(2)14,7(3)15)11(10)18/h10H,4H2,1-3H3.
What are the key properties of 2,2,4-triacetylcyclohexane-1,3,5-trione?
2,2,4-triacetylcyclohexane-1,3,5-trione has a molecular weight of 252.22 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-triacetylcyclohexane-1,3,5-trione is sourced from PubChem (CID 174916587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).